3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

C17H14N6O4S — CID 10069433

IUPAC3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnc(-c4ccc([N+](=O)[O-])o4)n3C)no2)c1
InChIInChI=1S/C17H14N6O4S/c1-10-4-3-5-11(8-10)16-18-13(21-27-16)9-28-17-20-19-15(22(17)2)12-6-7-14(26-12)23(24)25/h3-8H,9H2,1-2H3
InChIKeyKKEZPYWQLLCKRC-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.63
Rot. Bonds6

About 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 10069433) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID10069433
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnc(-c4ccc([N+](=O)[O-])o4)n3C)no2)c1
InChIInChI=1S/C17H14N6O4S/c1-10-4-3-5-11(8-10)16-18-13(21-27-16)9-28-17-20-19-15(22(17)2)12-6-7-14(26-12)23(24)25/h3-8H,9H2,1-2H3
InChIKeyKKEZPYWQLLCKRC-UHFFFAOYSA-N
XLogP3.63
TPSA125.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 68627160
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10387366
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol
CID 67070934
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
5-(2-methyl-4-pyridinyl)-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10044678

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 10069433) is 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(CSc3nnc(-c4ccc([N+](=O)[O-])o4)n3C)no2)c1.
What is the InChIKey of 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KKEZPYWQLLCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S/c1-10-4-3-5-11(8-10)16-18-13(21-27-16)9-28-17-20-19-15(22(17)2)12-6-7-14(26-12)23(24)25/h3-8H,9H2,1-2H3.
What are the key properties of 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 398.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10069433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).